2-(3-fluorophenyl)ethan-1-ol

• ChemBase ID: 98492
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: OCCc1cc(ccc1)F
• Canonical SMILES: OCCc1cccc(c1)F
• InChI: InChI=1S/C8H9FO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6,10H,4-5H2
• InChIKey: MZNBGEKFZCWVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-fluorophenyl)ethanol
• Synonyms: 2-(3-Fluorophenyl)ethylalcohol; 3-Fluorophenethyl alcohol; 3-Fluorophenethyl alcohol; 2-(3-Fluorophenyl)ethanol; 3-氟苯乙醇

Database IDs

• CAS Number: 52059-53-7
• MDL Number: MFCD00045998
• PubChem SID: 162084912; 24864800
• PubChem CID: 573132

CALCULATED PROPERTIES

• Acid pKa: 15.842602
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6372592
• LogD (pH = 7.4): 1.6372592
• Log P: 1.6372592
• Molar Refractivity: 37.8453 cm^3
• Polarizability: 14.218157 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/3 mmHg(lit.)
• Flash Point: 107 °C; 107°C; 224.6 °F
• Density: 1.125; 1.125 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.509(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 399272

Packaging
1 g in glass bottle